4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate

C28H34O8S — CID 173394143

IUPAC4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1c(C)c(C)c(Sc2c(C)ccc(C)c2C)c(C)c1OC(=O)CCC(=O)OC
InChIInChI=1S/C28H34O8S/c1-15-9-10-16(2)27(17(15)3)37-28-19(5)18(4)25(35-23(31)13-11-21(29)33-7)26(20(28)6)36-24(32)14-12-22(30)34-8/h9-10H,11-14H2,1-8H3
InChIKeyLSMHGYSVCPEASR-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.41
Rot. Bonds10

About 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate

4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate (PubChem CID 173394143) has the molecular formula C28H34O8S and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate
PubChem CID173394143
Molecular FormulaC28H34O8S
Molecular Weight530.64 g/mol
Exact Mass530.20
IUPAC Name4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1c(C)c(C)c(Sc2c(C)ccc(C)c2C)c(C)c1OC(=O)CCC(=O)OC
InChIInChI=1S/C28H34O8S/c1-15-9-10-16(2)27(17(15)3)37-28-19(5)18(4)25(35-23(31)13-11-21(29)33-7)26(20(28)6)36-24(32)14-12-22(30)34-8/h9-10H,11-14H2,1-8H3
InChIKeyLSMHGYSVCPEASR-UHFFFAOYSA-N
XLogP5.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate
CID 88621935
methyl 5-(2-methoxy-3,4-dimethylphenyl)-4-oxopentanoate
CID 103434268
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
methyl 5-(2,3-dimethoxy-4-methylphenyl)-4-oxopentanoate
CID 152941121
methyl 3-(N,2,3,4-tetramethylanilino)propanoate
CID 115232358
methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 3-(2-methylanilino)propanoate
CID 12805940
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11015984
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate (CID 173394143) is 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1c(C)c(C)c(Sc2c(C)ccc(C)c2C)c(C)c1OC(=O)CCC(=O)OC.
What is the InChIKey of 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate?
The InChIKey is LSMHGYSVCPEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8S/c1-15-9-10-16(2)27(17(15)3)37-28-19(5)18(4)25(35-23(31)13-11-21(29)33-7)26(20(28)6)36-24(32)14-12-22(30)34-8/h9-10H,11-14H2,1-8H3.
What are the key properties of 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate?
4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate has a molecular weight of 530.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate is sourced from PubChem (CID 173394143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).